Cube-Rhombellane Related Structures: A Drug Perspective.

Area of Science:

• Computational chemistry
• Molecular modeling
• Nanotechnology

Background:

• Rhombellanes are a newly identified class of molecular structures with potential for synthesis.
• Cube-rhombellane, a specific example, exhibits a double-shell structure with unique vertex degrees.

Purpose of the Study:

• To propose and computationally evaluate hypothetical rhombellane structures.
• To assess their stability, drug-likeness, and potential for synthesis.

Main Methods:

• Molecular graph theory and coordination chemistry principles were employed for structure proposal.
• Density functional theory (DFT) at the B3LYP/6-31G (d, p) level was used for geometry optimization and frequency analysis.
• Molecular mechanics (MM) and computational software were utilized for conformational analysis, ADME, and physico-chemical property evaluation.

Main Results:

• Optimized geometries and vibrational frequencies were computed to evaluate molecular stability.
• Conformational analysis revealed internal mobility of bioactive functionalized structures.
• Drug-like properties, ADME characteristics, and nano-properties were assessed and compared to fullerenes and nanotubes.
• Retrosynthetic analysis (RECAP) identified substructures suitable for future synthesis.

Conclusions:

• The proposed rhombellane structures demonstrate promising ADME properties and drug-likeness.
• Their nano-properties are comparable to existing nanomolecules, suggesting potential in nanomedicine.
• The study provides a foundation for the experimental synthesis and application of rhombellanes.